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Harrison W.A. — Elementary electronic structure
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Название: Elementary electronic structure
Автор: Harrison W.A.
Аннотация: This text presents an account of analytic electronic structure, to be distinguished from computational electronic structure. Both are based upon a one-electron approximation, local-density theory, and the determination of the quantum-mechanical electronic states. They both seek to predict the properties of the resulting solids, or molecules on the basis of these states.In the computational mode, the minimum number of approximations are used, and numerical solutions are sought. Here we seek instead to focus on the most important aspects of the solution, making what approximations are necessary in order to proceed analytically and obtain formulae for the properties. This reducing of the problem to basics is almost always less accurate that the computational solution, but has the advantage that it displays the dependence of any property on the parameters of the system. It gives us an understanding of the property in a sense that a numerical solution, or a direct measurement, cannot.
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Рубрика: Физика /
Серия: Библиотека «Математическое просвещение»
Статус предметного указателя: Готов указатель с номерами страниц
ed2k: ed2k stats
Год издания: 1999
Количество страниц: 819
Добавлена в каталог: 19.03.2006
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Предметный указатель
method 230
11—16 51pr 52pr
52pr
see “Silicon dioxide”
A15 structure 592
Abruptness of repulsion 89 117
Absorbtion threshold 216ff 221
Absorption of light see “Optical absorption”
Accommodation 556
Acoustic vibrational modes 124 (see also “Vibrational frequencies”)
Actinides see also “f-shell metals”
Actinides, cohesive energy 618 619
Actinides, compounds 682ff
Actinides, crystal structure 620 624
Actinides, volume-dependent energy 619ff
Adsorption, atoms on semiconductors 749ff
Aliased interactions 724
Alkali halides see “Ionic crystals”
Alkali halides, Susceptibility 382ff
Alkali metals, high pressure transition 576 (see also “Simple metals”)
Alloys, energy bands 304
Alloys, semiconductors 294ff
Alloys, simple metals 513ff
Alloys, structure 298
Alloys, transition metals 578ff
Alumina, 430
Americium 637 (see also “ f-shell metals”)
Anderson localization 625ff
Angular forces 104 131ff
Angular forces, hydrides 782
Angular forces, metals 496
Angular forces, silicon dioxide 411ff
Antibonding bands 183ff
Antibonding states, states 13
Antibonding states, semiconductors 63
Antiferromagnetism, chromium 552
Antiferromagnetism, cuprates 708ff
Antiferromagnetism, f-shell metals 638
Antiferromagnetism, transition metals in general 590
Antisite defect 312 313
Antisymmetry of electron states 450
Atomic electron states 5
Atomic electron states, core states 8
Atomic electron states, term values, plot 7
Atomic electron states, term values, table for d-states 645
Atomic electron states, term values, table for f-states 683
Atomic electron states, term values, table for s, p-states 9
Atomic Sphere Approximation 554ff 565
Atomic sphere radius, simple metals, table 436
Atomic sphere radius, transition metals, table 539
Atomic Surface Method 531 556ff 672ff
Auger processes 321
Average lattice 298 304
Axial ratio, hep structures 437 488 586
Axial ratio, hep structures, table 438
Baldereschi points 348ff
Ball-and-stick model for semiconductors 137 138
Band gap see “Energy gap”
Band iine-ups at interfaces 741ff
Band structure see “Energy band”
Band width, Atomic Surface Method 558
Band width, d-bands 549 560
Band width, f-shell metals 603
Band width, narrowing in cuprates 706
Band width, second moment 560ff
Band-structure energy, simple metals 483
Bechstedt form for overlap repulsion 67 68 80 90
Beta cristobalite 400 422
Beta-eucryptite 430
Binding energy of solids see “Cohesive energy”
Bloch sums 18 56 345
Body-centered-cubic structure 183 437
Bom Model, ionic crystals 330 339ff 367 716
Bom-Oppenheimer Approximation 207
Bond energy see “Cohesive energy”
Bond length, 758
Bond length, boron 760
Bond length, dependence upon coordination 99 100
Bond length, effect of metallization 85
Bond length, graphite, prediction for 106pr
Bond length, inert-gas solids 768
Bond length, ionic crystals 361ff
Bond length, rare-earth nitrides 682
Bond length, simple metals see “Nearest-neighbor distance”
Bond length, table, ionic crystals 330
Bond length, table, semiconductors 60 211 216
Bond length, transition metals see “Atomic sphere radius”
Bond length, transition-metal compounds 660 661
Bond length, trends in semiconductors 85ff
Bond order, transition-metal alloys 582
Bond-charge model 132
Bond-Orbital Approximation, diatomic molecule 28
Bond-Orbital Approximation, mathematics of 74
Bond-Orbital Approximation, semiconductors 70ff
Bond-Orbital Approximation, silicon dioxide 407 411ff
Bond-Orbital Approximation, support for, from moments 98
Bonding states, bonding bands 183ff
Bonding states, dipoles 143 144
Bonding states, floating 777
Bonding states, graphite 106pr
Bonding states, in 13
Bonding states, metallization 75ff
Bonding states, multicenter 754ff
Bonding states, pseudopotential theory 508ff
Bonding states, three-center (delta) 759
Bonding unit 308
Bonding unit, boron 759
Bonding unit, impurity states 307ff
Bonding unit, multicenter bonds 754ff
Bonding unit, silicon dioxide 400 401
Boron 759ff
Bowing of energy bands 305
Bragg reflection 465
Bravais lattice 56
Brillouin Zone, crystals 180ff
Brillouin Zone, cuprates 706
Brillouin Zone, extended and reduced 472
Brillouin Zone, one dimension 18
Bucky balls 773—775
Bulk modulus, 758
Bulk modulus, boron 760
Bulk modulus, fiuorite 352pr
Bulk modulus, ionic crystals 351 352pr 363ff
Bulk modulus, rare earths 617 618
Bulk modulus, ruthenium dioxide 688
Bulk modulus, semiconductors 87 108ff
Bulk modulus, silicon dioxide 416
Bulk modulus, simple metals 443 494 496
Bulk modulus, transition metals 574 575
Bulk modulus, transition-metal compounds 667
c/a ratio, hep structures 437 488 586
c/a ratio, hep structures, table 438
Calcium see “Simple metals”
Calcium fluoride see “Fiuorite”
Calcium, structure determination 578
Carbyne, elasticity, metallization 141pr
Carbyne, energy bands 213pr
Carbyne, vibration spectrum 134ff
Cauchy relations 367 375 496 497ff
Cellular method 554
Central-hydride molecules 781ff
Cerium 603 608 611ff 622 635ff
Cerium, nitride 681
Cesium-chloride structure 329
Cesium-chloride structure, overlap repulsion in 360
Charge-density wave 708
Chemical grip 368 700
Chromium, electronic structure 550ff
Cohesive energy, 758
Cohesive energy, actinide compounds 687
Cohesive energy, actinides 618 619
Cohesive energy, boron 760
Cohesive energy, Coulomb corrections, semiconductors 82ff
Cohesive energy, dependence upon polarity 82
Cohesive energy, elemental semiconductor, formula 80
Cohesive energy, elements, table 21
Cohesive energy, inert-gas solids 768
Cohesive energy, ionic crystals 336 363
Cohesive energy, ionic crystals, fiuorite 352pr 353pr
Cohesive energy, ionic crystals, table, divalent 338
Cohesive energy, ionic crystals, table, monovalent 337
Cohesive energy, nitrogen molecule 27
Cohesive energy, one-dimensional chain 20
Cohesive energy, perovskites 694
Cohesive energy, rare earths 614ff
Cohesive energy, semiconductors 70ff
Cohesive energy, semiconductors, table 80
Cohesive energy, silicon dioxide 406ff
Cohesive energy, simple metals 440ff
Cohesive energy, transition metals 569ff
Cohesive energy, transition-metal compounds 647 667 678pr
Complementarity 556
Compounds, f-shell-metals 680ff (see also “Ionic crystals” “Semiconductors”
Conduction band 64
Conduction band, ordering of levels at r 176 177
Configuration interaction 83
Core radius 39 (see also “Empty-core pseudopotentials”)
Core states 8
Correlated states 84 599
Correlated states, criteria for 601 631ff
Correlated states, cuprates 709ff
Correlated states, formation of local moments 625ff
Correlated states, role in lattice spacing 622
Correlation energy 83 207
Correlation energy, band narrowing in cuprates 707
Correlation energy, effects on magnetism 591
Correlation energy, f-shell and transition metals 593ff
Correlation energy, free-electron gas 451
Correlation energy, photothresholds and work functions 727
Correlation energy, transition-metal compounds 668
Correlation energy, Van-der-Waals interaction 765ff 768
Coulomb effects see also “ Madelung energy”
Coulomb effects, band gaps 206ff 326 341 423
Coulomb effects, band narrowing in cuprates 707
Coulomb effects, cohesion of semiconductors 82ff
Coulomb effects, d-state shifts in transition metals 561ff
Coulomb effects, d-state shifts in transition metals, from atomic calculations 561
Coulomb effects, impurities in semiconductors 745
Coulomb effects, in compounds 659ff 691 695 705
Coulomb effects, ionic crystals, bonding 372ff
Coulomb effects, ionic crystals, elastic constants 375ff
Coulomb effects, Madelung potential 82
Coulomb effects, photothresholds and work functions 50 727
Coulomb effects, surfaces 716
Coulomb repulsion, U 10
Coulomb repulsion, U, d-states 46 561
Coulomb repulsion, U, d-states, in f-shell metals 610ff
Coulomb repulsion, U, d-states, table 539
Coulomb repulsion, U, f-states 607ff
Coulomb repulsion, U, sp-atoms, table 9
Coulomb repulsion, U, total energy in semiconductors 69
Coupling between electronic states see “Matrix elements”
Covalency 63
Covalent energy, -hybrids 29
Covalent energy, f-shell-metal compounds 680
Covalent energy, from second moment, 98
Covalent energy, ionic crystals 344 352pr 359
Covalent energy, perovskites 695
Covalent energy, pseudopotentials, related to 512 513
Covalent energy, silicon dioxide 404
Covalent energy, sp-hybrids, defined 59ff
Covalent energy, sp-hybrids, defined, table 60
Covalent energy, transition-metal compounds 657
Crystal structure, actinides 620 624
Crystal structure, alkali metals under pressure 576
Crystal structure, beta cristobalite 400
Crystal structure, body-centered-cubic 437
Crystal structure, cesium chloride 329
Crystal structure, cuprates 706
Crystal structure, density of states role 577 57
Crystal structure, face-centered-cubic 54ff 434ff
Crystal structure, fluorite ( ) 351
Crystal structure, graphite 105
Crystal structure, hexagonal close-packed 437
Crystal structure, ionic crystals 329
Crystal structure, packing fractions 481pr
Crystal structure, perovskite 693
Crystal structure, prediction for graphite 104
Crystal structure, pyrite 430
Crystal structure, rare earths 618
Crystal structure, rock-salt 329
Crystal structure, rutile 688
Crystal structure, S, Se, and Te 752
Crystal structure, semiconductors 53ff
Crystal structure, semiconductors, prediction 99ff
Crystal structure, silicon dioxide 400ff
Crystal structure, simple metals 435ff
Crystal structure, simple metals, prediction 488
Crystal structure, transition metals 576ff
Crystal structure, wurtzite 57
Crystal structure, zincblende 53ff
Crystallographic directions 55
Cuprates 49 704ff
Curie temperature 590
Current operator and continuity 739
d-states 6 534ff
d-states, Coulomb shifts in compounds 659ff 705
d-states, Coulomb shifts in transition metals 561
d-states, coupling between 542
d-states, coupling between, Slater — Koster tables 546
d-states, energy bands 45 545ff 592pr
d-states, energy bands, 592pr
d-states, energy bands, band widths, table 539
d-states, f-shell metals 610ff
d-states, localization of 43 530
d-states, overlap repulsion 568 569 582
d-states, radius, 43 531
d-states, radius, , definition 537
d-states, radius, , obtaining from Atomic Surface Method 558
d-states, radius, , table 539 674
d-states, self-consistent shifts of 45 561 659ff 705
d-states, semiconductors, role in 672ff
Dangling hybrids, or bonds 314
Debye — Huckel screening 289
Debye — Waller factor 478
Deep levels 309ff
Defects, antisites 312 313
Defects, interstitials in semiconductors 317
Defects, vacancies in semiconductors 314ff
Deformation potentials 254ff 270 292pr
Deformation potentials, strain-layer superlattices 745ff
Dehybridization energy, silicon dioxide 413
Density of states, chromium nitride 651
Density of states, misleading for some problems 704
Density of states, semiconductors 245ff
Density of states, transition metals 552ff
Density of states, wavenumber space 182
Density-functional theory 5 664ff
Diagonalization of matrices 18 73ff 95
Diamagnetism, semiconductors 159
dielectric constant see “Dielectric susceptibility”
Dielectric constant, defined 147
Dielectric constant, static 165ff
Dielectric constant, table for semiconductors 211
Dielectric function 289 469
Dielectric function, Lindhard or Hartree 462 485
Dielectric properties, ionic crystals 379ff
Dielectric properties, semiconductors 143ff
Dielectric susceptibility, inert-gas solids 764ff
Dielectric susceptibility, ionic crystals, local-field effects 387ff
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